(1S,3S,5R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

About (1S,3S,5R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 170164737) has the molecular formula C30H32FN5O5S and a molecular weight of 593.68 g/mol. Its IUPAC name is (1S,3S,5R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name	(1S,3S,5R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID	170164737
Molecular Formula	C30H32FN5O5S
Molecular Weight	593.68 g/mol
Exact Mass	593.21
IUPAC Name	(1S,3S,5R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILES	[H]/N=C(\N)c1ccc(C(C)NC(=O)[C@@H]2C[C@]3(COC)C[C@@H]3N2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)s1
InChI	InChI=1S/C30H32FN5O5S/c1-17(23-11-12-24(42-23)27(32)33)35-29(39)22-13-30(16-40-2)14-25(30)36(22)26(37)15-34-28(38)18-3-7-20(8-4-18)41-21-9-5-19(31)6-10-21/h3-12,17,22,25H,13-16H2,1-2H3,(H3,32,33)(H,34,38)(H,35,39)/t17?,22-,25-,30+/m0/s1
InChIKey	JJYYFEGGEHYNMR-PYYYUOJESA-N
XLogP	3.58
TPSA	146.84 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1S,3S,5R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 170164737) is (1S,3S,5R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1S,3S,5R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1S,3S,5R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is [H]/N=C(\N)c1ccc(C(C)NC(=O)[C@@H]2C[C@]3(COC)C[C@@H]3N2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)s1.

What is the InChIKey of (1S,3S,5R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is JJYYFEGGEHYNMR-PYYYUOJESA-N. The full InChI is InChI=1S/C30H32FN5O5S/c1-17(23-11-12-24(42-23)27(32)33)35-29(39)22-13-30(16-40-2)14-25(30)36(22)26(37)15-34-28(38)18-3-7-20(8-4-18)41-21-9-5-19(31)6-10-21/h3-12,17,22,25H,13-16H2,1-2H3,(H3,32,33)(H,34,38)(H,35,39)/t17?,22-,25-,30+/m0/s1.

What are the key properties of (1S,3S,5R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1S,3S,5R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 593.68 g/mol, XLogP of 3.58, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 170164737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).